4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate

C20H35N3O2 — CID 134158062

IUPAC4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate
SMILESCCCCCC(=O)OCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)NC(=N1)N23
InChIInChI=1S/C20H35N3O2/c1-3-4-5-9-19(24)25-12-7-6-8-16-14-18-11-10-17-13-15(2)21-20(22-16)23(17)18/h15-18H,3-14H2,1-2H3,(H,21,22)/t15-,16+,17+,18-/m1/s1
InChIKeyFVASSAAZWIRTDK-VSZNYVQBSA-N
MW349.52 g/mol
LogP3.62
Rot. Bonds9

About 4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate

4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate (PubChem CID 134158062) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate.

Molecular Properties

Compound Name4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate
PubChem CID134158062
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate
SMILESCCCCCC(=O)OCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)NC(=N1)N23
InChIInChI=1S/C20H35N3O2/c1-3-4-5-9-19(24)25-12-7-6-8-16-14-18-11-10-17-13-15(2)21-20(22-16)23(17)18/h15-18H,3-14H2,1-2H3,(H,21,22)/t15-,16+,17+,18-/m1/s1
InChIKeyFVASSAAZWIRTDK-VSZNYVQBSA-N
XLogP3.62
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate with MolForge

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Related Compounds

9-cyclopropylnonyl hexanoate
CID 21445837
5-cyclopropylpentyl tetradecanoate
CID 21445891
pentyl hexanoate
CID 10886
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004
tetradecyl nonanoate
CID 19767258
7-O-decyl 1-O-heptyl heptanedioate
CID 91718231
octacosyl octacosanoate
CID 71369196

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate?
The IUPAC name of 4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate (CID 134158062) is 4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate.
What is the SMILES notation for 4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate?
The canonical SMILES for 4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate is CCCCCC(=O)OCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)NC(=N1)N23.
What is the InChIKey of 4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate?
The InChIKey is FVASSAAZWIRTDK-VSZNYVQBSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-3-4-5-9-19(24)25-12-7-6-8-16-14-18-11-10-17-13-15(2)21-20(22-16)23(17)18/h15-18H,3-14H2,1-2H3,(H,21,22)/t15-,16+,17+,18-/m1/s1.
What are the key properties of 4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate?
4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate has a molecular weight of 349.52 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate is sourced from PubChem (CID 134158062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).